PubChemLite - Schembl7402208 (C31H34FN3O6S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(=O)N)O)CCC4=CC=C(C=C4)F

InChI

InChI=1S/C31H34FN3O6S/c1-3-15-31(16-14-20-8-11-23(32)12-9-20)18-26(36)28(30(38)41-31)25(4-2)21-6-5-7-24(17-21)35-42(39,40)27-13-10-22(19-34-27)29(33)37/h5-13,17,19,25,35-36H,3-4,14-16,18H2,1-2H3,(H2,33,37)

InChIKey

AAVAJZUFHHIPDJ-UHFFFAOYSA-N

Compound name

6-[[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]sulfamoyl]pyridine-3-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	596.22248	241.8
[M+Na]+	618.20442	244.6
[M-H]-	594.20792	249.3
[M+NH4]+	613.24902	241.5
[M+K]+	634.17836	240.2
[M+H-H2O]+	578.21246	229.4
[M+HCOO]-	640.21340	249.7
[M+CH3COO]-	654.22905	261.0
[M+Na-2H]-	616.18987	240.2
[M]+	595.21465	243.3
[M]-	595.21575	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.22248

241.8

[M+Na]+

618.20442

244.6

[M-H]-

594.20792

249.3

[M+NH4]+

613.24902

241.5

[M+K]+

634.17836

240.2

[M+H-H2O]+

578.21246

229.4

[M+HCOO]-

640.21340

249.7

[M+CH3COO]-

654.22905

261.0

[M+Na-2H]-

616.18987

240.2

[M]+

595.21465

243.3

[M]-

595.21575

243.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl7402208

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe